N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 603836
• 分子式: C23H35N3O2S
• 平均质量: 417.6079
• 单一同位素质量: 417.24499838
• SMILES: n1c(csc1CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C(C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2scc(n2)C(C)C)C)ccc1OC
• InChI: InChI=1S/C23H35N3O2S/c1-17(2)20-16-29-23(24-20)15-26-11-6-7-19(14-26)25(3)12-10-18-8-9-21(27-4)22(13-18)28-5/h8-9,13,16-17,19H,6-7,10-12,14-15H2,1-5H3
• InChIKey: GLUOBVSCVUBJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78481394
• LogD (pH = 7.4): 2.0583951
• Log P: 4.203495
• 摩尔折射率: 120.4533 cm^3
• 极化性: 46.993095 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -2.99
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6